Accurate intermolecular potentials obtained from molecular wave functions:: Bridging the gap between quantum chemistry and molecular simulations

被引：165
作者：
Engkvist, O
Åstrand, PO
Karlström, G
机构：
[1] Lund Univ, Ctr Chem, Dept Theoret Chem, S-22100 Lund, Sweden
[2] Acad Sci Czech Republic, J Heyrovsky Inst Phys Chem, CR-18223 Prague 8, Czech Republic
[3] Riso Natl Lab, Condensed Matter Phys & Chem, DK-4000 Roskilde, Denmark
来源：
CHEMICAL REVIEWS | 2000年 / 100卷 / 11期
关键词：
D O I：
10.1021/cr9900477
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
This review discusses how parameters for calculating intermolecular interactions can be obtained from molecular wave functions. Some background theory is given, and applications to molecular clusters, interactions at surfaces, liquids and solutions, flexible molecules in solution, and solvent effects on molecular properties are discussed. The review is focused on applications done in the past decade.
引用
收藏
页码：4087 / 4108
页数：22
相关论文
共 296 条
  • [31] IS LIQUID WATER REALLY ANOMALOUS
    BASSEZ, MP
    LEE, J
    ROBINSON, GW
    [J]. JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (22) : 5818 - 5825
  • [32] THEORY OF LINEAR ELECTRIC-FIELD SHIFTS IN C-13 NUCLEAR MAGNETIC-RESONANCE
    BATCHELOR, JG
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (12) : 3410 - 3415
  • [33] Molecular multipole moments of water molecules in ice Ih
    Batista, ER
    Xantheas, SS
    Jónsson, H
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (11) : 4546 - 4551
  • [34] Molecular dynamics simulations of 1,2-dimethoxyethane/water solutions. 1. Conformational and structural properties
    Bedrov, D
    Borodin, O
    Smith, GD
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 1998, 102 (29): : 5683 - 5690
  • [35] Anomalous conformational behavior of poly(ethylene oxide) oligomers in aqueous solutions. A molecular dynamics study
    Bedrov, D
    Smith, GD
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (18) : 8118 - 8123
  • [36] ATOMIC CHARGE MODELS FOR POLYPEPTIDES DERIVED FROM ABINITIO CALCULATIONS
    BELLIDO, MN
    RULLMANN, JAC
    [J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1989, 10 (04) : 479 - 487
  • [37] Berendsen H., 1981, INTERMOLECULAR FORCE, V331, P331, DOI [DOI 10.1007/978-94-015-7658-1_21, 10.1007/978-94-015-7658, DOI 10.1007/978-94-015-7658]
  • [38] THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS
    BERENDSEN, HJC
    GRIGERA, JR
    STRAATSMA, TP
    [J]. JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (24) : 6269 - 6271
  • [39] An amorphous monolayer: Infrared spectroscopic and theoretical studies of SO2 on NaCl (100)
    Berg, O
    Ewing, GE
    Meredith, AW
    Stone, AJ
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (17) : 6843 - 6855
  • [40] MOLECULAR MECHANICS SIMULATION OF PROTEIN LIGAND INTERACTIONS - BINDING OF THYROID-HORMONE ANALOGS TO PRE-ALBUMIN
    BLANEY, JM
    WEINER, PK
    DEARING, A
    KOLLMAN, PA
    JORGENSEN, EC
    OATLEY, SJ
    BURRIDGE, JM
    BLAKE, CCF
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (23) : 6424 - 6434
12345678910